CID 3075488

3,3-dimethyl-3,4-dihydroisoquinolin-4-ol n-oxide

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC1(C(C2=CC=CC=C2C=[N+]1[O-])O)C
InChI
InChI=1S/C11H13NO2/c1-11(2)10(13)9-6-4-3-5-8(9)7-12(11)14/h3-7,10,13H,1-2H3
InChIKey
KDBJLPJKUYFPPC-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

191.09464 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 139.8
[M+Na]+ 214.08386 149.3
[M-H]- 190.08736 141.2
[M+NH4]+ 209.12846 160.1
[M+K]+ 230.05780 141.3
[M+H-H2O]+ 174.09190 139.2
[M+HCOO]- 236.09284 158.9
[M+CH3COO]- 250.10849 172.2
[M+Na-2H]- 212.06931 149.3
[M]+ 191.09409 137.3
[M]- 191.09519 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe